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CAS 638-96-0 URS-12-EN-3-ONE molecular structure lightbox
CAS RN: 638-96-0

URS-12-EN-3-ONE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251020 5mg / 25mg / 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS638-96-0
  • Purity/Analytical Methods: >99.0%
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638-96-0 / (4aR,6aR,6bS,8aR,11R,12S,12aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one

Standard CAS: 638-96-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
638-96-0
Multi CAS
Yes
Molecular Formula
C30H48O
Molecular Weight
424.700000
Exact Mass
424.370516
InChI
InChI=1S/C30H48O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-23,25H,10-18H2,1-8H3/t19-,20+,22+,23?,25+,27-,28+,29-,30-/m1/s1
InChIKey
DIFWJJFSELKWGA-ULFFALGTSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Fraction Csp3
0.9
H-bond acceptors
1
Molar refractivity
129.65
TPSA
17.07

LogP / Solubility

WLOGP
8.23
MLOGP
7.27
XLogP3
8.7
Consensus LogP
8.07
Log S (ESOL)
-7.66
Class (ESOL)
Insoluble
Log S (Ali)
-8.99
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.25
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.53

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8

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